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Molecule
2,6-Dichlorobenzyl Bromide
CAS: 20443-98-5 · C7H5BrCl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20443-98-5
- Molecular Formula
- C7H5BrCl2
- Molecular Mass
- 239.93 g/mol
Identifiers
CAS Registry Number
20443-98-5
SMILES
Clc1cccc(Cl)c1CBr
InChI Key
PDFGFQUSSYSWNI-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrCl2/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2
Names and Synonyms
- 2,6-Dichlorobenzyl Bromide Synonym
- Benzene, 2-(bromomethyl)-1,3-dichloro- Synonym
- Toluene, α-bromo-2,6-dichloro- Synonym
- 2-(Bromomethyl)-1,3-dichlorobenzene Synonym
- 2,6-Dichlorobenzyl bromide Synonym
- α-Bromo-2,6-dichlorotoluene Synonym
- 2,6-Dichloro-α-bromotoluene Synonym
- NSC 93898 Synonym
- 1-Bromomethyl-2,6-dichlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.93 g/mol | CAS Common Chemistry |
| 239.92699999999996 g/mol | RDKit | |
| 239.927 g/mol | RDKit | |
| 239.921 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=CC(Cl)=C1CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrCl2/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PDFGFQUSSYSWNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-46 °C | CAS Common Chemistry |
| Name | 2,6-Dichlorobenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.888300000000001 | RDKit |
| 3.8883 | RDKit | |
| 3.55 | chempirical lib | |
| Molar Refractivity | 49.09300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 237.89516762 g/mol | RDKit |
| Boiling Point | 118 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 239.93 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrCl2.
